bjornwallner / DockQ

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
MIT License
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IndexError: tuple index out of range #48

Closed jh2ee closed 1 day ago

jh2ee commented 2 weeks ago

I got a new error while running dockq.

Traceback (most recent call last): File "/opt/conda/bin/DockQ", line 8, in <module> Processing file 225 of 1000: path/to/input.pdb - Result: None sys.exit(main()) File "/opt/conda/lib/python3.10/site-packages/DockQ/DockQ.py", line 949, in main result_this_mappings = progress_map( File "/opt/conda/lib/python3.10/site-packages/parallelbar/parallelbar.py", line 247, in progress_map result = _do_parallel(func, 'map', tasks, initializer, initargs, n_cpu, chunk_size, context, total, disable, File "/opt/conda/lib/python3.10/site-packages/parallelbar/parallelbar.py", line 157, in _do_parallel raise raised_exception File "/opt/conda/lib/python3.10/site-packages/parallelbar/parallelbar.py", line 136, in _do_parallel result = p.map(func, tasks, chunksize=chunk_size) File "/opt/conda/lib/python3.10/multiprocessing/pool.py", line 367, in map return self._map_async(func, iterable, mapstar, chunksize).get() File "/opt/conda/lib/python3.10/multiprocessing/pool.py", line 774, in get raise self._value IndexError: tuple index out of range

I'm not sure where this error appears.

Now I'm trying to iternate all subdirs in my path and get the dockq score for each subdirs. So I used another multiprocessing to do this (but i made the restraints about the threads)

clami66 commented 2 weeks ago

Hi, could you provide the pdb files and command you run so that I can try to reproduce the issue?

clami66 commented 2 weeks ago

Sorry, I can't reproduce your problem. Here is what I get when I run your example:

~$ DockQ 2PVC_B_7_D.out.decoy.271.pdb 2PVC_B_D.pdb
WARNING:root:Some chains have a limited number of sequence mismatches and are treated as non-homologous. 
Try increasing the --allowed_mismatches for the following: Model chain D, native chain B: 2 mismatches, Model chain B, native chain D: 2 mismatches
if they should be treated as homologous.
****************************************************************
*                       DockQ                                  *
*   Docking scoring for biomolecular models                    *
*   DockQ score legend:                                        *
*    0.00 <= DockQ <  0.23 - Incorrect                         *
*    0.23 <= DockQ <  0.49 - Acceptable quality                *
*    0.49 <= DockQ <  0.80 - Medium quality                    *
*            DockQ >= 0.80 - High quality                      *
*   Ref: Mirabello and Wallner, 'DockQ v2: Improved automatic  *
*   quality measure for protein multimers, nucleic acids       *
*   and small molecules'                                       *
*                                                              *
*   For comments, please email: bjorn.wallner@.liu.se          *
****************************************************************

Model  : 2PVC_B_7_D.out.decoy.271.pdb
Native : 2PVC_B_D.pdb
Total DockQ over 1 native interfaces: 0.070 with BD:BD model:native mapping
Native chains: B, D
    Model chains: B, D
    DockQ: 0.070
    iRMSD: 6.312
    LRMSD: 19.639
    fnat: 0.000
    fnonnat: 1.000
    F1: 0.000
    clashes: 1